ChemSpider 2D Image | N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYLBUTANOIC ACID | C15H26N2O7S

N6-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYLBUTANOIC ACID

  • Molecular FormulaC15H26N2O7S
  • Average mass378.441 Da
  • Monoisotopic mass378.146057 Da
  • ChemSpider ID4484154

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Lysine, N6-[(1R,2R)-1-[[(1R)-1-carboxy-2-methylpropoxy]carbonyl]-2-mercaptopropyl]-6-oxo- [ACD/Index Name]
N6-{(2R,3R)-1-[(1R)-1-Carboxy-2-methylpropoxy]-1-oxo-3-sulfanyl-2-butanyl}-6-oxo-L-lysin [German] [ACD/IUPAC Name]
N6-{(2R,3R)-1-[(1R)-1-Carboxy-2-methylpropoxy]-1-oxo-3-sulfanyl-2-butanyl}-6-oxo-L-lysine [ACD/IUPAC Name]
N6-{(2R,3R)-1-[(1R)-1-Carboxy-2-méthylpropoxy]-1-oxo-3-sulfanyl-2-butanyl}-6-oxo-L-lysine [French] [ACD/IUPAC Name]
N6-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY]-3-METHYLBUTANOIC ACID
MDZ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 638.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 294.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 4.03E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  367
       log Kow used: -2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.72  (KowWin est)
  Log Kaw used:  -19.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2509
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2025  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5505  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3484
   Biowin6 (MITI Non-Linear Model):   0.0967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0009
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.37E-009 Pa (4.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  558 
       Octanol/air (Koa) model:  3.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8355 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.9
      Log Koc:  2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.544E-007  L/mol-sec
  Kb Half-Life at pH 8: 2.911E+004  years  
  Kb Half-Life at pH 7: 2.911E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+018  hours   (1.478E+017 days)
    Half-Life from Model Lake : 3.871E+019  hours   (1.613E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.39e-010       2.32         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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